CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104053 (4180)

Formula C₂₄H₂₄N₄O₃S

MW 448.54

InChIKey MYLKFDPMEKUWQM-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.11

logP 6.5415

PSA 113.77

MR 130.989

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.98957

PM7_Total_Energy_ev -5078.75083

PM7_Electronic_Energy_ev -44706.25607

PM7_Dipole_Debye 5.54183

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.264

PM7_LUMO_Energy_ev -1.676

PM7_COSMO_Area_square_ang 441.98

PM7_COSMO_Volue_cubic_ang 519.7

PM7_Electron_Affinity_ev 1.676

PM7_Ionization_Energy_ev 8.264

PM7_Energy_Gap_ev 6.588

PM7_Global_Hardness_ev 3.294

PM7_Global_Softness_ev 0.3035822707953855

PM7_Chemical_Potential_ev -4.97

PM7_Electronigativity_ev 4.97

PM7_Back_Donation_Energy_ev -0.8235

PM7_Electrophilicity_ev 3.7493776563448695

OPENEYE_Name ~{N}-[4-[(3-aminoacridin-9-yl)amino]phenyl]-~{N}-methylsulfonyl-butanamide

SMILES c1ccc2c(c1)c(c3ccc(cc3n2)N)Nc4ccc(cc4)N(C(=O)CCC)S(=O)(=O)C

Canonical_SMILES CCCC(=O)N(S(=O)(=O)C)c1ccc(cc1)Nc1c2ccccc2nc2c1ccc(c2)N

InChI 1/C24H24N4O3S/c1-3-6-23(29)28(32(2,30)31)18-12-10-17(11-13-18)26-24-19-7-4-5-8-21(19)27-22-15-16(25)9-14-20(22)24/h4-5,7-15H,3,6,25H2,1-2H3,(H,26,27)/f/h26H

InChI_3D 1S/C24H24N4O3S/c1-3-6-23(29)28(32(2,30)31)18-12-10-17(11-13-18)26-24-19-7-4-5-8-21(19)27-22-15-16(25)9-14-20(22)24/h4-5,7-15H,3,6,25H2,1-2H3,(H,26,27)

AuxInfo 1/1/N:21,22,24,1,2,23,3,5,6,7,8,9,10,4,11,18,16,17,12,13,14,15,20,19,26,27,25,28,29,30,31,32/E:(10,11)(12,13)(30,31)/F:m/E:m/CRV:32.6/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d7;s8;;d3;s4;d5s12;s11s13;s7d8;s9d10;s6d11;s12d13;;;;s20;s21s23;s14d15;s18;s16s19;s17s20;d20;;;s22s28d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s26;s26;s27;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;5.2154,.0028,0;4.9757,2.6355,0;4.1042,4.1358,0;5.8448,3.1404,0;4.9733,4.6407,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;5.8481,4.1456,0;5.2158,-1.0053,0;2.6012,.5067,0;7.3586,6.0246,0;4.7565,7.5177,0;9.096,4.0293,0;6.4913,6.5223,0;5.6239,7.02,0;2.6038,-1.5046,0;6.0813,-1.5062,0;2.5965,2.2567,0;7.3613,5.0246,0;8.2233,6.5269,0;8.7263,5.3943,0;7.731,3.6596,0;8.2287,4.527,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;5.6486,.2525,0;4.9763,2.1355,0;3.6701,4.384,0;6.2778,2.8903,0;4.9705,5.1407,0;4.3417,-2.0068,0;5.0054,7.9514,0;4.5077,7.084,0;4.3229,7.7665,0;9.3449,4.4629,0;8.8472,3.5956,0;9.5297,3.7804,0;6.7401,6.956,0;6.2424,6.0886,0;5.3751,6.5863,0;5.8727,7.4537,0;6.0808,-2.0062,0;6.5146,-1.2566,0;2.1628,2.5055,0;

Duplicates CHEMBL104053;CHEMBL3252089_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104053.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104053.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104053.sdf

Formula	C₂₄H₂₄N₄O₃S
MW	448.54
InChIKey	MYLKFDPMEKUWQM-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.11
logP	6.5415
PSA	113.77
MR	130.989
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.98957
PM7_Total_Energy_ev	-5078.75083
PM7_Electronic_Energy_ev	-44706.25607
PM7_Dipole_Debye	5.54183
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.264
PM7_LUMO_Energy_ev	-1.676
PM7_COSMO_Area_square_ang	441.98
PM7_COSMO_Volue_cubic_ang	519.7
PM7_Electron_Affinity_ev	1.676
PM7_Ionization_Energy_ev	8.264
PM7_Energy_Gap_ev	6.588
PM7_Global_Hardness_ev	3.294
PM7_Global_Softness_ev	0.3035822707953855
PM7_Chemical_Potential_ev	-4.97
PM7_Electronigativity_ev	4.97
PM7_Back_Donation_Energy_ev	-0.8235
PM7_Electrophilicity_ev	3.7493776563448695
OPENEYE_Name	~{N}-[4-[(3-aminoacridin-9-yl)amino]phenyl]-~{N}-methylsulfonyl-butanamide
SMILES	c1ccc2c(c1)c(c3ccc(cc3n2)N)Nc4ccc(cc4)N(C(=O)CCC)S(=O)(=O)C
Canonical_SMILES	CCCC(=O)N(S(=O)(=O)C)c1ccc(cc1)Nc1c2ccccc2nc2c1ccc(c2)N
InChI	1/C24H24N4O3S/c1-3-6-23(29)28(32(2,30)31)18-12-10-17(11-13-18)26-24-19-7-4-5-8-21(19)27-22-15-16(25)9-14-20(22)24/h4-5,7-15H,3,6,25H2,1-2H3,(H,26,27)/f/h26H
InChI_3D	1S/C24H24N4O3S/c1-3-6-23(29)28(32(2,30)31)18-12-10-17(11-13-18)26-24-19-7-4-5-8-21(19)27-22-15-16(25)9-14-20(22)24/h4-5,7-15H,3,6,25H2,1-2H3,(H,26,27)
AuxInfo	1/1/N:21,22,24,1,2,23,3,5,6,7,8,9,10,4,11,18,16,17,12,13,14,15,20,19,26,27,25,28,29,30,31,32/E:(10,11)(12,13)(30,31)/F:m/E:m/CRV:32.6/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d7;s8;;d3;s4;d5s12;s11s13;s7d8;s9d10;s6d11;s12d13;;;;s20;s21s23;s14d15;s18;s16s19;s17s20;d20;;;s22s28d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s26;s26;s27;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;5.2154,.0028,0;4.9757,2.6355,0;4.1042,4.1358,0;5.8448,3.1404,0;4.9733,4.6407,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;5.8481,4.1456,0;5.2158,-1.0053,0;2.6012,.5067,0;7.3586,6.0246,0;4.7565,7.5177,0;9.096,4.0293,0;6.4913,6.5223,0;5.6239,7.02,0;2.6038,-1.5046,0;6.0813,-1.5062,0;2.5965,2.2567,0;7.3613,5.0246,0;8.2233,6.5269,0;8.7263,5.3943,0;7.731,3.6596,0;8.2287,4.527,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;5.6486,.2525,0;4.9763,2.1355,0;3.6701,4.384,0;6.2778,2.8903,0;4.9705,5.1407,0;4.3417,-2.0068,0;5.0054,7.9514,0;4.5077,7.084,0;4.3229,7.7665,0;9.3449,4.4629,0;8.8472,3.5956,0;9.5297,3.7804,0;6.7401,6.956,0;6.2424,6.0886,0;5.3751,6.5863,0;5.8727,7.4537,0;6.0808,-2.0062,0;6.5146,-1.2566,0;2.1628,2.5055,0;
Duplicates	CHEMBL104053;CHEMBL3252089_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104053.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104053.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104053.sdf